4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C23H21Cl2NO4 — CID 59405878

About 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405878) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 59405878
• Molecular Formula: C23H21Cl2NO4
• Molecular Weight: 446.33 g/mol
• Exact Mass: 445.08
• IUPAC Name: 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: Cc1ccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c(C)c1
• InChI: InChI=1S/C23H21Cl2NO4/c1-14-3-8-21(15(2)11-14)30-13-20-18(24)12-19(25)22(27)26(20)10-9-16-4-6-17(7-5-16)23(28)29/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)
• InChIKey: BWJPPPKHJKMLLW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.33
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 59405878) is 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is Cc1ccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)O)cc2)c(C)c1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is BWJPPPKHJKMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-14-3-8-21(15(2)11-14)30-13-20-18(24)12-19(25)22(27)26(20)10-9-16-4-6-17(7-5-16)23(28)29/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29).

What are the key properties of 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 446.33 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).